3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

C28H17BrCl3N3O2 — CID 126406084

IUPAC3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C28H17BrCl3N3O2/c29-22-12-17(13-24(32)26(22)37-16-19-10-11-20(30)14-23(19)31)15-33-35-27(18-6-2-1-3-7-18)34-25-9-5-4-8-21(25)28(35)36/h1-15H,16H2
InChIKeyDGEGCHBMNHDUKA-UHFFFAOYSA-N
MW613.73 g/mol
LogP8.25
Rot. Bonds6

About 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406084) has the molecular formula C28H17BrCl3N3O2 and a molecular weight of 613.73 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406084
Molecular FormulaC28H17BrCl3N3O2
Molecular Weight613.73 g/mol
Exact Mass610.96
IUPAC Name3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C28H17BrCl3N3O2/c29-22-12-17(13-24(32)26(22)37-16-19-10-11-20(30)14-23(19)31)15-33-35-27(18-6-2-1-3-7-18)34-25-9-5-4-8-21(25)28(35)36/h1-15H,16H2
InChIKeyDGEGCHBMNHDUKA-UHFFFAOYSA-N
XLogP8.25
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126299404
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410232
2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126407589
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410858
3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126299918
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406150
3-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410222
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126307466
3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293668
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804
3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300108

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406084) is 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is DGEGCHBMNHDUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrCl3N3O2/c29-22-12-17(13-24(32)26(22)37-16-19-10-11-20(30)14-23(19)31)15-33-35-27(18-6-2-1-3-7-18)34-25-9-5-4-8-21(25)28(35)36/h1-15H,16H2.
What are the key properties of 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 613.73 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).